Crystallography Open Database

Information card for entry 4102045

4102044 << 4102045 >> 4102046

Preview

Coordinates	4102045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As0.5 Li0.5 Se
Calculated formula	As0.5 Li0.5 Se
Title of publication	Soluble Semiconductors AAsSe2 (A = Li, Na) with a Direct-Band-Gap and Strong Second Harmonic Generation: A Combined Experimental and Theoretical Study
Authors of publication	Tarun K. Bera; Joon I. Jang; Jung-Hwan Song; Christos D. Malliakas; Arthur J. Freeman; John B. Ketterson; Mercouri G. Kanatzidis
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	3484 - 3495
a	5.557 ± 0.003 Å
b	5.557 ± 0.003 Å
c	5.557 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	171.6 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.388
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4102045.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4102045.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102045.cif
24867	2011-09-08	../uploads/cif-deposit/cod/cif Adding structures of 4102045 via cif-deposit CGI script.	4102045.cif